Material:

Y(Mn2Fe)4

ID:

MMD-2795

Explore database:

Compounds with the same formula: Y(Mn2Fe)4 (1 entry found)
Compounds with the same elements: Y-Mn-Fe (4 entries found)
Navigation:
Space group | Lattice parameters | Thermodynamic properties | Phase diagram | Magnetic properties | Atomic positions and site-specific magnetic data | Pair-wise magnetic data | Methods | References

Space group:

Crystal system

tetragonal

Space group number

139

Hermann-Mauguin

I4/mmm

Hall

-I 4 2

Point group

4/mmm

Structure data:

Normalized formula

Y(Mn2Fe)4

The number of formula units per unit cell

2

The total number of atoms per unit cell

26

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

8.3636

b (Å)

8.3636

c (Å)

4.7103

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

329.490

Density (g/cm3)

7.578

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

98.0 meV/atom

Formation energy above hull

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: Y(Mn2Fe)4

1 entry found

Compounds with the same elements: Y-Mn-Fe

4 entries found

Binary compounds in Y-Mn system

3 entries found

Binary compounds in Y-Fe system

10 entries found

Binary compounds in Mn-Fe system

6 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.18 μB/cell

Averaged magnetic moment

0.01 μB/atom

Magnetic polarization, Js = μ0Ms

0.01 T (= 8.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Y 2a 0.000000 0.000000 0.000000 -0.00 . .
2 Y 2a 0.500000 0.500000 0.500000 -0.00 . .
3 Mn 8i 0.500000 0.858426 0.500000 0.01 . .
4 Mn 8i 0.500000 0.141574 0.500000 0.01 . .
5 Mn 8i 0.641574 0.000000 0.000000 0.02 . .
6 Mn 8i 0.358426 0.000000 0.000000 0.02 . .
7 Mn 8i 0.500000 0.268303 0.000000 0.02 . .
8 Mn 8i 0.500000 0.731697 0.000000 0.02 . .
9 Mn 8i 0.231697 0.000000 0.500000 0.01 . .
10 Mn 8i 0.768303 0.000000 0.500000 0.01 . .
11 Mn 8j 0.000000 0.358426 0.000000 0.02 . .
12 Mn 8j 0.000000 0.641574 0.000000 0.02 . .
13 Mn 8j 0.141574 0.500000 0.500000 0.01 . .
14 Mn 8j 0.858426 0.500000 0.500000 0.01 . .
15 Mn 8j 0.000000 0.768303 0.500000 0.01 . .
16 Mn 8j 0.000000 0.231697 0.500000 0.01 . .
17 Mn 8j 0.731697 0.500000 0.000000 0.02 . .
18 Mn 8j 0.268303 0.500000 0.000000 0.02 . .
19 Fe 8f 0.750000 0.750000 0.750000 -0.01 . .
20 Fe 8f 0.750000 0.750000 0.250000 -0.01 . .
21 Fe 8f 0.750000 0.250000 0.750000 -0.01 . .
22 Fe 8f 0.750000 0.250000 0.250000 -0.01 . .
23 Fe 8f 0.250000 0.250000 0.250000 -0.01 . .
24 Fe 8f 0.250000 0.250000 0.750000 -0.01 . .
25 Fe 8f 0.250000 0.750000 0.250000 -0.01 . .
26 Fe 8f 0.250000 0.750000 0.750000 -0.01 . .
w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
Esoc100 (001): Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual Esoc values are temporarily not available while we perform maintenance.)
Terms and conditions

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 Y 2a 2 Y 2a 6.37 .
1 Y 2a 3 Mn 8i 4.94 .
1 Y 2a 4 Mn 8i 4.94 .
1 Y 2a 5 Mn 8i 3.00 .
1 Y 2a 6 Mn 8i 3.00 .
1 Y 2a 7 Mn 8i 4.75 .
1 Y 2a 8 Mn 8i 4.75 .
1 Y 2a 9 Mn 8i 3.05 .
1 Y 2a 10 Mn 8i 3.05 .
1 Y 2a 11 Mn 8j 3.00 .
1 Y 2a 12 Mn 8j 3.00 .
1 Y 2a 13 Mn 8j 4.94 .
1 Y 2a 14 Mn 8j 4.94 .
1 Y 2a 15 Mn 8j 3.05 .
1 Y 2a 16 Mn 8j 3.05 .
1 Y 2a 17 Mn 8j 4.75 .
1 Y 2a 18 Mn 8j 4.75 .
1 Y 2a 19 Fe 8f 3.18 .
1 Y 2a 20 Fe 8f 3.18 .
1 Y 2a 21 Fe 8f 3.18 .
1 Y 2a 22 Fe 8f 3.18 .
1 Y 2a 23 Fe 8f 3.18 .
1 Y 2a 24 Fe 8f 3.18 .
1 Y 2a 25 Fe 8f 3.18 .
1 Y 2a 26 Fe 8f 3.18 .
2 Y 2a 3 Mn 8i 3.00 .
2 Y 2a 4 Mn 8i 3.00 .
2 Y 2a 5 Mn 8i 4.94 .
2 Y 2a 6 Mn 8i 4.94 .
2 Y 2a 7 Mn 8i 3.05 .
2 Y 2a 8 Mn 8i 3.05 .
2 Y 2a 9 Mn 8i 4.75 .
2 Y 2a 10 Mn 8i 4.75 .
2 Y 2a 11 Mn 8j 4.94 .
2 Y 2a 12 Mn 8j 4.94 .
2 Y 2a 13 Mn 8j 3.00 .
2 Y 2a 14 Mn 8j 3.00 .
2 Y 2a 15 Mn 8j 4.75 .
2 Y 2a 16 Mn 8j 4.75 .
2 Y 2a 17 Mn 8j 3.05 .
2 Y 2a 18 Mn 8j 3.05 .
2 Y 2a 19 Fe 8f 3.18 .
2 Y 2a 20 Fe 8f 3.18 .
2 Y 2a 21 Fe 8f 3.18 .
2 Y 2a 22 Fe 8f 3.18 .
2 Y 2a 23 Fe 8f 3.18 .
2 Y 2a 24 Fe 8f 3.18 .
2 Y 2a 25 Fe 8f 3.18 .
2 Y 2a 26 Fe 8f 3.18 .
3 Mn 8i 4 Mn 8i 2.37 .
3 Mn 8i 5 Mn 8i 2.89 .
3 Mn 8i 6 Mn 8i 2.89 .
3 Mn 8i 7 Mn 8i 4.16 .
3 Mn 8i 8 Mn 8i 2.58 .
3 Mn 8i 9 Mn 8i 2.54 .
3 Mn 8i 10 Mn 8i 2.54 .
3 Mn 8i 11 Mn 8j 6.37 .
3 Mn 8i 12 Mn 8j 5.13 .
3 Mn 8i 13 Mn 8j 4.24 .
3 Mn 8i 14 Mn 8j 4.24 .
3 Mn 8i 15 Mn 8j 4.25 .
3 Mn 8i 16 Mn 8j 5.22 .
3 Mn 8i 17 Mn 8j 4.28 .
3 Mn 8i 18 Mn 8j 4.28 .
3 Mn 8i 19 Fe 8f 2.57 .
3 Mn 8i 20 Fe 8f 2.57 .
3 Mn 8i 21 Fe 8f 4.06 .
3 Mn 8i 22 Fe 8f 4.06 .
3 Mn 8i 23 Fe 8f 4.06 .
3 Mn 8i 24 Fe 8f 4.06 .
3 Mn 8i 25 Fe 8f 2.57 .
3 Mn 8i 26 Fe 8f 2.57 .
4 Mn 8i 5 Mn 8i 2.89 .
4 Mn 8i 6 Mn 8i 2.89 .
4 Mn 8i 7 Mn 8i 2.58 .
4 Mn 8i 8 Mn 8i 4.16 .
4 Mn 8i 9 Mn 8i 2.54 .
4 Mn 8i 10 Mn 8i 2.54 .
4 Mn 8i 11 Mn 8j 5.13 .
4 Mn 8i 12 Mn 8j 6.37 .
4 Mn 8i 13 Mn 8j 4.24 .
4 Mn 8i 14 Mn 8j 4.24 .
4 Mn 8i 15 Mn 8j 5.22 .
4 Mn 8i 16 Mn 8j 4.25 .
4 Mn 8i 17 Mn 8j 4.28 .
4 Mn 8i 18 Mn 8j 4.28 .
4 Mn 8i 19 Fe 8f 4.06 .
4 Mn 8i 20 Fe 8f 4.06 .
4 Mn 8i 21 Fe 8f 2.57 .
4 Mn 8i 22 Fe 8f 2.57 .
4 Mn 8i 23 Fe 8f 2.57 .
4 Mn 8i 24 Fe 8f 2.57 .
4 Mn 8i 25 Fe 8f 4.06 .
4 Mn 8i 26 Fe 8f 4.06 .
5 Mn 8i 6 Mn 8i 2.37 .
5 Mn 8i 7 Mn 8i 2.54 .
5 Mn 8i 8 Mn 8i 2.54 .
5 Mn 8i 9 Mn 8i 4.16 .
5 Mn 8i 10 Mn 8i 2.58 .
5 Mn 8i 11 Mn 8j 4.24 .
5 Mn 8i 12 Mn 8j 4.24 .
5 Mn 8i 13 Mn 8j 6.37 .
5 Mn 8i 14 Mn 8j 5.13 .
5 Mn 8i 15 Mn 8j 4.28 .
5 Mn 8i 16 Mn 8j 4.28 .
5 Mn 8i 17 Mn 8j 4.25 .
5 Mn 8i 18 Mn 8j 5.22 .
5 Mn 8i 19 Fe 8f 2.57 .
5 Mn 8i 20 Fe 8f 2.57 .
5 Mn 8i 21 Fe 8f 2.57 .
5 Mn 8i 22 Fe 8f 2.57 .
5 Mn 8i 23 Fe 8f 4.06 .
5 Mn 8i 24 Fe 8f 4.06 .
5 Mn 8i 25 Fe 8f 4.06 .
5 Mn 8i 26 Fe 8f 4.06 .
6 Mn 8i 7 Mn 8i 2.54 .
6 Mn 8i 8 Mn 8i 2.54 .
6 Mn 8i 9 Mn 8i 2.58 .
6 Mn 8i 10 Mn 8i 4.16 .
6 Mn 8i 11 Mn 8j 4.24 .
6 Mn 8i 12 Mn 8j 4.24 .
6 Mn 8i 13 Mn 8j 5.13 .
6 Mn 8i 14 Mn 8j 6.37 .
6 Mn 8i 15 Mn 8j 4.28 .
6 Mn 8i 16 Mn 8j 4.28 .
6 Mn 8i 17 Mn 8j 5.22 .
6 Mn 8i 18 Mn 8j 4.25 .
6 Mn 8i 19 Fe 8f 4.06 .
6 Mn 8i 20 Fe 8f 4.06 .
6 Mn 8i 21 Fe 8f 4.06 .
6 Mn 8i 22 Fe 8f 4.06 .
6 Mn 8i 23 Fe 8f 2.57 .
6 Mn 8i 24 Fe 8f 2.57 .
6 Mn 8i 25 Fe 8f 2.57 .
6 Mn 8i 26 Fe 8f 2.57 .
7 Mn 8i 8 Mn 8i 3.88 .
7 Mn 8i 9 Mn 8i 3.95 .
7 Mn 8i 10 Mn 8i 3.95 .
7 Mn 8i 11 Mn 8j 4.25 .
7 Mn 8i 12 Mn 8j 5.22 .
7 Mn 8i 13 Mn 8j 4.28 .
7 Mn 8i 14 Mn 8j 4.28 .
7 Mn 8i 15 Mn 8j 6.37 .
7 Mn 8i 16 Mn 8j 4.81 .
7 Mn 8i 17 Mn 8j 2.74 .
7 Mn 8i 18 Mn 8j 2.74 .
7 Mn 8i 19 Fe 8f 4.69 .
7 Mn 8i 20 Fe 8f 4.69 .
7 Mn 8i 21 Fe 8f 2.40 .
7 Mn 8i 22 Fe 8f 2.40 .
7 Mn 8i 23 Fe 8f 2.40 .
7 Mn 8i 24 Fe 8f 2.40 .
7 Mn 8i 25 Fe 8f 4.69 .
7 Mn 8i 26 Fe 8f 4.69 .
8 Mn 8i 9 Mn 8i 3.95 .
8 Mn 8i 10 Mn 8i 3.95 .
8 Mn 8i 11 Mn 8j 5.22 .
8 Mn 8i 12 Mn 8j 4.25 .
8 Mn 8i 13 Mn 8j 4.28 .
8 Mn 8i 14 Mn 8j 4.28 .
8 Mn 8i 15 Mn 8j 4.81 .
8 Mn 8i 16 Mn 8j 6.37 .
8 Mn 8i 17 Mn 8j 2.74 .
8 Mn 8i 18 Mn 8j 2.74 .
8 Mn 8i 19 Fe 8f 2.40 .
8 Mn 8i 20 Fe 8f 2.40 .
8 Mn 8i 21 Fe 8f 4.69 .
8 Mn 8i 22 Fe 8f 4.69 .
8 Mn 8i 23 Fe 8f 4.69 .
8 Mn 8i 24 Fe 8f 4.69 .
8 Mn 8i 25 Fe 8f 2.40 .
8 Mn 8i 26 Fe 8f 2.40 .
9 Mn 8i 10 Mn 8i 3.88 .
9 Mn 8i 11 Mn 8j 4.28 .
9 Mn 8i 12 Mn 8j 4.28 .
9 Mn 8i 13 Mn 8j 4.25 .
9 Mn 8i 14 Mn 8j 5.22 .
9 Mn 8i 15 Mn 8j 2.74 .
9 Mn 8i 16 Mn 8j 2.74 .
9 Mn 8i 17 Mn 8j 6.37 .
9 Mn 8i 18 Mn 8j 4.81 .
9 Mn 8i 19 Fe 8f 4.69 .
9 Mn 8i 20 Fe 8f 4.69 .
9 Mn 8i 21 Fe 8f 4.69 .
9 Mn 8i 22 Fe 8f 4.69 .
9 Mn 8i 23 Fe 8f 2.40 .
9 Mn 8i 24 Fe 8f 2.40 .
9 Mn 8i 25 Fe 8f 2.40 .
9 Mn 8i 26 Fe 8f 2.40 .
10 Mn 8i 11 Mn 8j 4.28 .
10 Mn 8i 12 Mn 8j 4.28 .
10 Mn 8i 13 Mn 8j 5.22 .
10 Mn 8i 14 Mn 8j 4.25 .
10 Mn 8i 15 Mn 8j 2.74 .
10 Mn 8i 16 Mn 8j 2.74 .
10 Mn 8i 17 Mn 8j 4.81 .
10 Mn 8i 18 Mn 8j 6.37 .
10 Mn 8i 19 Fe 8f 2.40 .
10 Mn 8i 20 Fe 8f 2.40 .
10 Mn 8i 21 Fe 8f 2.40 .
10 Mn 8i 22 Fe 8f 2.40 .
10 Mn 8i 23 Fe 8f 4.69 .
10 Mn 8i 24 Fe 8f 4.69 .
10 Mn 8i 25 Fe 8f 4.69 .
10 Mn 8i 26 Fe 8f 4.69 .
11 Mn 8j 12 Mn 8j 2.37 .
11 Mn 8j 13 Mn 8j 2.89 .
11 Mn 8j 14 Mn 8j 2.89 .
11 Mn 8j 15 Mn 8j 4.16 .
11 Mn 8j 16 Mn 8j 2.58 .
11 Mn 8j 17 Mn 8j 2.54 .
11 Mn 8j 18 Mn 8j 2.54 .
11 Mn 8j 19 Fe 8f 4.06 .
11 Mn 8j 20 Fe 8f 4.06 .
11 Mn 8j 21 Fe 8f 2.57 .
11 Mn 8j 22 Fe 8f 2.57 .
11 Mn 8j 23 Fe 8f 2.57 .
11 Mn 8j 24 Fe 8f 2.57 .
11 Mn 8j 25 Fe 8f 4.06 .
11 Mn 8j 26 Fe 8f 4.06 .
12 Mn 8j 13 Mn 8j 2.89 .
12 Mn 8j 14 Mn 8j 2.89 .
12 Mn 8j 15 Mn 8j 2.58 .
12 Mn 8j 16 Mn 8j 4.16 .
12 Mn 8j 17 Mn 8j 2.54 .
12 Mn 8j 18 Mn 8j 2.54 .
12 Mn 8j 19 Fe 8f 2.57 .
12 Mn 8j 20 Fe 8f 2.57 .
12 Mn 8j 21 Fe 8f 4.06 .
12 Mn 8j 22 Fe 8f 4.06 .
12 Mn 8j 23 Fe 8f 4.06 .
12 Mn 8j 24 Fe 8f 4.06 .
12 Mn 8j 25 Fe 8f 2.57 .
12 Mn 8j 26 Fe 8f 2.57 .
13 Mn 8j 14 Mn 8j 2.37 .
13 Mn 8j 15 Mn 8j 2.54 .
13 Mn 8j 16 Mn 8j 2.54 .
13 Mn 8j 17 Mn 8j 4.16 .
13 Mn 8j 18 Mn 8j 2.58 .
13 Mn 8j 19 Fe 8f 4.06 .
13 Mn 8j 20 Fe 8f 4.06 .
13 Mn 8j 21 Fe 8f 4.06 .
13 Mn 8j 22 Fe 8f 4.06 .
13 Mn 8j 23 Fe 8f 2.57 .
13 Mn 8j 24 Fe 8f 2.57 .
13 Mn 8j 25 Fe 8f 2.57 .
13 Mn 8j 26 Fe 8f 2.57 .
14 Mn 8j 15 Mn 8j 2.54 .
14 Mn 8j 16 Mn 8j 2.54 .
14 Mn 8j 17 Mn 8j 2.58 .
14 Mn 8j 18 Mn 8j 4.16 .
14 Mn 8j 19 Fe 8f 2.57 .
14 Mn 8j 20 Fe 8f 2.57 .
14 Mn 8j 21 Fe 8f 2.57 .
14 Mn 8j 22 Fe 8f 2.57 .
14 Mn 8j 23 Fe 8f 4.06 .
14 Mn 8j 24 Fe 8f 4.06 .
14 Mn 8j 25 Fe 8f 4.06 .
14 Mn 8j 26 Fe 8f 4.06 .
15 Mn 8j 16 Mn 8j 3.88 .
15 Mn 8j 17 Mn 8j 3.95 .
15 Mn 8j 18 Mn 8j 3.95 .
15 Mn 8j 19 Fe 8f 2.40 .
15 Mn 8j 20 Fe 8f 2.40 .
15 Mn 8j 21 Fe 8f 4.69 .
15 Mn 8j 22 Fe 8f 4.69 .
15 Mn 8j 23 Fe 8f 4.69 .
15 Mn 8j 24 Fe 8f 4.69 .
15 Mn 8j 25 Fe 8f 2.40 .
15 Mn 8j 26 Fe 8f 2.40 .
16 Mn 8j 17 Mn 8j 3.95 .
16 Mn 8j 18 Mn 8j 3.95 .
16 Mn 8j 19 Fe 8f 4.69 .
16 Mn 8j 20 Fe 8f 4.69 .
16 Mn 8j 21 Fe 8f 2.40 .
16 Mn 8j 22 Fe 8f 2.40 .
16 Mn 8j 23 Fe 8f 2.40 .
16 Mn 8j 24 Fe 8f 2.40 .
16 Mn 8j 25 Fe 8f 4.69 .
16 Mn 8j 26 Fe 8f 4.69 .
17 Mn 8j 18 Mn 8j 3.88 .
17 Mn 8j 19 Fe 8f 2.40 .
17 Mn 8j 20 Fe 8f 2.40 .
17 Mn 8j 21 Fe 8f 2.40 .
17 Mn 8j 22 Fe 8f 2.40 .
17 Mn 8j 23 Fe 8f 4.69 .
17 Mn 8j 24 Fe 8f 4.69 .
17 Mn 8j 25 Fe 8f 4.69 .
17 Mn 8j 26 Fe 8f 4.69 .
18 Mn 8j 19 Fe 8f 4.69 .
18 Mn 8j 20 Fe 8f 4.69 .
18 Mn 8j 21 Fe 8f 4.69 .
18 Mn 8j 22 Fe 8f 4.69 .
18 Mn 8j 23 Fe 8f 2.40 .
18 Mn 8j 24 Fe 8f 2.40 .
18 Mn 8j 25 Fe 8f 2.40 .
18 Mn 8j 26 Fe 8f 2.40 .
19 Fe 8f 20 Fe 8f 2.36 .
19 Fe 8f 21 Fe 8f 4.18 .
19 Fe 8f 22 Fe 8f 4.80 .
19 Fe 8f 23 Fe 8f 6.37 .
19 Fe 8f 24 Fe 8f 5.91 .
19 Fe 8f 25 Fe 8f 4.80 .
19 Fe 8f 26 Fe 8f 4.18 .
20 Fe 8f 21 Fe 8f 4.80 .
20 Fe 8f 22 Fe 8f 4.18 .
20 Fe 8f 23 Fe 8f 5.91 .
20 Fe 8f 24 Fe 8f 6.37 .
20 Fe 8f 25 Fe 8f 4.18 .
20 Fe 8f 26 Fe 8f 4.80 .
21 Fe 8f 22 Fe 8f 2.36 .
21 Fe 8f 23 Fe 8f 4.80 .
21 Fe 8f 24 Fe 8f 4.18 .
21 Fe 8f 25 Fe 8f 6.37 .
21 Fe 8f 26 Fe 8f 5.91 .
22 Fe 8f 23 Fe 8f 4.18 .
22 Fe 8f 24 Fe 8f 4.80 .
22 Fe 8f 25 Fe 8f 5.91 .
22 Fe 8f 26 Fe 8f 6.37 .
23 Fe 8f 24 Fe 8f 2.36 .
23 Fe 8f 25 Fe 8f 4.18 .
23 Fe 8f 26 Fe 8f 4.80 .
24 Fe 8f 25 Fe 8f 4.80 .
24 Fe 8f 26 Fe 8f 4.18 .
25 Fe 8f 26 Fe 8f 2.36 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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Terms and conditions

Pair-resolved magnetic exchange parameters:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (None, None, None) for magnetic anisotropy calculations
  • package: QE (v6.3)

LMTO-GF calculations

  • k-point grid: (kx, ky, kz) =
  • energy mesh: 41 points on an elliptical contour
  • package: Questaal (v7)

References:

References

Materials Project: mp-982188
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